68 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 13.815100 0.000000 0.000000 }, { -6.507927 12.186217 0.000000 }, { -3.653572 -6.093084 11.848322 }] Cu 2.801478 6.954798 1.173932 0.652222 Cu 1.161509 -0.345701 10.674390 0.652234 Cu 6.055446 0.861697 4.750229 0.652231 Cu 8.069054 -0.345708 7.098093 0.652225 H 3.801823 4.831235 4.638618 0.183399 H 2.499332 4.260310 3.940752 0.175726 H 2.851013 5.800647 3.822269 0.168675 H -1.182918 -0.463671 7.209704 0.183445 H -1.072957 -1.881536 7.907570 0.175723 H 0.120098 -0.845707 8.026053 0.168682 H 2.411978 1.522682 6.700226 0.183448 H 2.414225 0.169401 5.876768 0.175725 H 3.288207 1.396552 5.386247 0.168682 H 3.860514 8.937992 5.148096 0.183443 H 2.665737 8.302482 5.971554 0.175723 H 9.844417 -2.534720 6.462075 0.168686 H -4.495567 1.522691 11.072257 0.183444 H -0.839746 6.262497 0.047393 0.175723 H 0.034238 7.489650 0.537914 0.168686 H 7.114472 2.844874 0.776065 0.183448 H 2.266121 -3.883723 11.800929 0.175725 H 2.936873 -2.534710 11.310408 0.168682 H 5.724636 -0.463664 10.562779 0.183400 H 5.834595 -1.881532 9.864913 0.175726 H 7.027650 -0.845703 9.746430 0.168675 H 0.547856 10.924337 1.285543 0.183445 H -0.754634 10.353414 1.983409 0.175723 H 6.104975 -0.292465 2.101892 0.168682 C 4.002494 4.631377 2.631512 0.299281 C 3.221223 4.904351 3.866107 -0.530998 C -1.453737 -0.380800 9.216810 0.299280 C -0.844916 -0.941369 7.982215 -0.531053 C 4.098264 0.432016 6.975107 0.299264 C 2.953209 0.923119 6.164682 -0.531054 C 8.612006 -2.274547 4.873215 0.299259 C 3.076685 9.132972 5.683640 -0.531058 C -2.809281 0.432024 10.797376 0.299257 C -3.954335 0.923130 11.607801 -0.531059 C 5.358038 3.818553 1.050946 0.299261 C 6.330642 3.039852 0.240521 -0.531054 C 5.453812 -0.380802 8.555673 0.299278 C 6.062636 -0.941365 9.790268 -0.530999 C 7.256458 -1.461730 3.292649 0.299277 C -0.032743 10.997456 2.058054 -0.531053 C 4.999440 3.626014 2.422982 -0.309684 C 5.433337 2.628574 3.308052 0.583813 C -2.810197 0.025001 9.425340 -0.309685 C -3.894432 -0.062132 8.540270 0.583813 C 4.097352 0.024999 8.347143 -0.309684 C 3.013119 -0.062131 9.232213 0.583813 C 1.745478 9.719125 3.501179 -0.309685 C 2.179373 8.721681 2.616109 0.583813 N 3.847250 5.342441 1.514216 -0.260262 N -0.753379 -0.182772 10.334106 -0.260270 N 5.329052 0.311981 6.476293 -0.260273 N 7.926333 -1.245420 5.372029 -0.260256 N -1.578492 0.311991 11.296190 -0.260229 N 4.672364 4.847678 0.552132 -0.260245 N 6.154168 -0.182778 7.438377 -0.260233 N 7.101217 -0.750662 4.409945 -0.260243 O 4.984633 2.553022 4.504732 -0.498992 O -3.749707 -0.493527 7.343590 -0.498999 O 1.834816 0.299799 8.886242 -0.498993 O 3.053697 7.852804 2.962080 -0.498996 O -5.072734 0.299799 8.886242 -0.498997 O 6.307660 1.759696 2.962080 -0.498994 O 3.157847 -0.493520 10.428893 -0.498993 O 1.730666 8.646124 1.419429 -0.498999 The following XYZ coordinates are in angstroms. Other properties are in atomic units. The sperically averaged electron density of each atom fit to a function of the form exp(a - br) eigen_1, eigen_2 and eigen_3 are the three eigenvalues of traceless quadrupole moment tensor atom number atomic symbol X Y Z net charge C6 coefficient C8 coefficient C10 coefficient fluctuating dipole atomic polarizability isotropic forcefield polarizability a b squared Pearson coefficient wp_QDO m_QDO q_QDO dipole_x dipole_y dipole_z dipole Qxy Qxz Qyz Q(x^2-y^2) Q(3z^2 - R^2) eigen_1 eigen_2 eigen_3 static polarizability alpha(xx) alpha(xy) alpha(xz) alpha(yy) alpha(yz) alpha(zz) atomic spin moment 1 Cu 2.801478 6.954798 1.173932 0.652222 82.474680 0.11667168E+04 0.33047697E+05 16.639693 11.978739 0.760832 2.107719 0.997556 45.916849 118.926574 0.468859 0.461199 -1.102026 -0.019636 0.059662 0.047525 0.078764 -0.016475 -0.010422 0.008858 0.012703 0.035194 -0.023589 -0.001798 0.025387 23.694083 15.324217 -8.413647 0.350545 29.312749 11.605029 26.445284 0.695369 2 Cu 1.161509 -0.345701 10.674390 0.652234 82.457239 0.11664691E+04 0.33039102E+05 16.637610 11.977564 0.760841 2.107728 0.997556 45.916052 118.923724 0.468874 0.461206 -1.102016 0.061871 0.010781 -0.047511 0.078750 -0.014430 -0.012642 0.005141 0.020339 0.035223 -0.023576 -0.001791 0.025367 23.690632 33.195859 1.132789 -10.069586 11.434663 -5.774918 26.441374 0.695366 3 Cu 6.055446 0.861697 4.750229 0.652231 82.457415 0.11664724E+04 0.33039212E+05 16.637609 11.977563 0.760857 2.107731 0.997556 45.916192 118.924032 0.468875 0.461205 -1.102017 -0.019637 0.059656 -0.047510 0.078751 -0.016479 0.010489 -0.008731 0.012670 0.035228 -0.023579 -0.001790 0.025368 23.690632 15.322261 -8.412364 -0.350542 29.308181 -11.602753 26.441454 0.695366 4 Cu 8.069054 -0.345708 7.098093 0.652225 82.473887 0.11667048E+04 0.33047282E+05 16.639625 11.978704 0.760803 2.107713 0.997556 45.916530 118.925701 0.468858 0.461201 -1.102025 0.061878 0.010784 0.047522 0.078762 -0.014440 0.012722 -0.005029 0.020301 0.035185 -0.023580 -0.001806 0.025386 23.693968 33.200527 1.133176 10.071551 11.436128 5.776049 26.445248 0.695369 5 H 3.801823 4.831235 4.638618 0.183399 0.954823 0.67964378E+01 0.62741658E+02 1.495754 1.439544 -0.865206 2.493701 0.999769 2.891943 7.336353 0.580272 1.143405 -0.744464 0.013462 -0.001008 0.010362 0.017018 0.001362 0.001386 0.000816 0.010460 0.010089 -0.007125 0.002078 0.005047 1.518569 1.427280 -0.120579 0.304773 1.370012 -0.086620 1.758414 0.000449 6 H 2.499332 4.260310 3.940752 0.175726 0.931498 0.66559934E+01 0.60808941E+02 1.439734 1.399374 -0.733463 2.548539 0.999988 2.852930 7.078843 0.607667 1.103281 -0.755049 -0.007864 -0.010054 -0.001137 0.012815 0.004849 -0.000408 0.002937 -0.002424 -0.001989 -0.005652 -0.000359 0.006011 1.449377 1.538441 0.299209 -0.099958 1.573857 -0.110266 1.235833 -0.000234 7 H 2.851013 5.800647 3.822269 0.168675 1.075413 0.74001846E+01 0.70513770E+02 1.663143 1.528939 -1.215400 2.306013 0.998501 3.288695 8.768903 0.542632 1.184593 -0.730273 -0.000360 0.016331 -0.000147 0.016335 -0.000559 -0.005161 0.002359 0.003373 0.000604 -0.005004 -0.001573 0.006577 1.762742 1.447379 -0.453996 -0.010421 2.453536 -0.042631 1.387311 -0.000146 8 H -1.182918 -0.463671 7.209704 0.183445 0.954399 0.67922645E+01 0.62690084E+02 1.494912 1.438773 -0.865088 2.493766 0.999770 2.891401 7.332908 0.580658 1.142882 -0.744590 -0.007212 0.011402 -0.010354 0.017006 -0.003590 -0.000060 -0.001603 -0.008079 0.010068 -0.007120 0.002077 0.005044 1.517695 1.482057 -0.090803 0.219767 1.313759 -0.227903 1.757270 0.000449 9 H -1.072957 -1.881536 7.907570 0.175723 0.932644 0.66672732E+01 0.60945471E+02 1.441881 1.401367 -0.733398 2.548572 0.999988 2.853839 7.085964 0.606633 1.104554 -0.754737 -0.005166 -0.011669 0.001138 0.012812 0.003713 -0.002776 -0.001015 -0.006661 -0.001954 -0.005640 -0.000354 0.005994 1.451567 1.319207 0.181554 0.050307 1.797948 0.140545 1.237546 -0.000235 10 H 0.120098 -0.845707 8.026053 0.168682 1.075416 0.74001607E+01 0.70513852E+02 1.663198 1.528975 -1.215388 2.306033 0.998501 3.288653 8.768959 0.542602 1.184653 -0.730260 0.014574 0.007379 0.000145 0.016336 -0.001713 -0.004506 0.003443 -0.000951 0.000608 -0.005000 -0.001574 0.006574 1.762812 2.607687 0.165730 0.032672 1.293423 0.029284 1.387327 -0.000146 11 H 2.411978 1.522682 6.700226 0.183448 0.954249 0.67912246E+01 0.62681258E+02 1.495086 1.438929 -0.865020 2.493801 0.999770 2.891477 7.334358 0.580436 1.143305 -0.744484 -0.005761 0.010530 0.012048 0.017006 -0.003442 0.002040 0.004899 0.000489 -0.001227 -0.007118 0.002078 0.005040 1.517878 1.558071 -0.250189 -0.278409 1.477729 0.130235 1.517836 0.000449 12 H 2.414225 0.169401 5.876768 0.175725 0.932440 0.66647755E+01 0.60911537E+02 1.441075 1.400615 -0.733405 2.548571 0.999988 2.853399 7.082176 0.607168 1.103782 -0.754935 -0.005537 -0.011449 -0.001573 0.012814 0.001489 0.002209 0.000080 -0.006824 -0.013543 -0.005641 -0.000367 0.006008 1.450746 1.522854 0.330639 0.089489 1.544401 0.092672 1.284984 -0.000234 13 H 3.288207 1.396552 5.386247 0.168682 1.075866 0.74038285E+01 0.70556646E+02 1.663618 1.529329 -1.215396 2.306028 0.998501 3.288618 8.768990 0.542560 1.184613 -0.730275 0.007232 0.011780 -0.008704 0.016335 -0.000403 0.005465 -0.001844 0.001864 0.003566 -0.005001 -0.001574 0.006575 1.763278 1.530415 0.196152 -0.349485 1.644841 -0.557631 2.114580 -0.000146 14 H 3.860514 8.937992 5.148096 0.183443 0.954880 0.67971629E+01 0.62752170E+02 1.496058 1.439821 -0.865068 2.493779 0.999770 2.892002 7.337545 0.580075 1.143722 -0.744387 0.011998 -0.000121 -0.012046 0.017002 -0.002104 -0.003356 -0.004101 0.005428 -0.001197 -0.007100 0.002070 0.005030 1.518884 1.704688 -0.172735 -0.246252 1.333144 0.184424 1.518820 0.000449 15 H 2.665737 8.302482 5.971554 0.175723 0.931817 0.66597079E+01 0.60858416E+02 1.440847 1.400407 -0.733459 2.548543 0.999988 2.853576 7.084032 0.606954 1.104294 -0.754789 -0.007490 -0.010277 0.001571 0.012813 0.003656 0.000982 -0.001977 0.001318 -0.013528 -0.005636 -0.000361 0.005997 1.450511 1.264678 0.192817 -0.039603 1.802050 -0.122581 1.284807 -0.000234 16 H 9.844417 -2.534720 6.462075 0.168686 1.075496 0.74008251E+01 0.70521682E+02 1.663283 1.529046 -1.215413 2.306022 0.998501 3.288658 8.769032 0.542590 1.184655 -0.730260 0.006985 0.011929 0.008704 0.016336 -0.000997 0.004204 -0.003947 -0.000366 0.003573 -0.005000 -0.001573 0.006573 1.762909 1.456138 0.156573 0.327107 1.718462 0.570803 2.114127 -0.000146 17 H -4.495567 1.522691 11.072257 0.183444 0.954878 0.67971442E+01 0.62751952E+02 1.496056 1.439819 -0.865064 2.493781 0.999770 2.891999 7.337534 0.580076 1.143722 -0.744387 -0.005759 0.010526 -0.012046 0.017002 -0.003426 -0.002037 -0.004892 0.000479 -0.001197 -0.007100 0.002070 0.005030 1.518881 1.559144 -0.250459 0.278681 1.478683 -0.130339 1.518817 0.000449 18 H -0.839746 6.262497 0.047393 0.175723 0.931820 0.66597289E+01 0.60858670E+02 1.440851 1.400411 -0.733459 2.548543 0.999988 2.853579 7.084048 0.606953 1.104296 -0.754788 -0.005537 -0.011448 0.001571 0.012813 0.001486 -0.002207 -0.000065 -0.006810 -0.013528 -0.005636 -0.000361 0.005997 1.450516 1.522564 0.330537 -0.089472 1.544174 -0.092678 1.284808 -0.000234 19 H 0.034238 7.489650 0.537914 0.168686 1.075499 0.74008482E+01 0.70521979E+02 1.663288 1.529050 -1.215418 2.306020 0.998501 3.288664 8.769061 0.542588 1.184658 -0.730260 0.007232 0.011781 0.008704 0.016336 -0.000402 -0.005462 0.001849 0.001861 0.003573 -0.005000 -0.001573 0.006573 1.762914 1.530133 0.196087 0.349412 1.644477 0.557431 2.114131 -0.000146 20 H 7.114472 2.844874 0.776065 0.183448 0.954249 0.67912246E+01 0.62681265E+02 1.495086 1.438930 -0.865020 2.493801 0.999770 2.891477 7.334361 0.580436 1.143306 -0.744483 0.012002 -0.000121 0.012048 0.017006 -0.002118 0.003360 0.004107 0.005449 -0.001227 -0.007118 0.002078 0.005040 1.517879 1.703482 -0.172535 0.246030 1.332320 -0.184233 1.517836 0.000449 21 H 2.266121 -3.883723 11.800929 0.175725 0.932442 0.66647924E+01 0.60911748E+02 1.441079 1.400619 -0.733405 2.548572 0.999988 2.853400 7.082189 0.607166 1.103785 -0.754935 -0.007491 -0.010277 -0.001573 0.012814 0.003664 -0.000970 0.001986 0.001320 -0.013543 -0.005641 -0.000367 0.006008 1.450751 1.264843 0.192849 0.039590 1.802425 0.122594 1.284986 -0.000234 22 H 2.936873 -2.534710 11.310408 0.168682 1.075868 0.74038496E+01 0.70556901E+02 1.663621 1.529331 -1.215390 2.306031 0.998501 3.288623 8.769008 0.542560 1.184613 -0.730275 0.006985 0.011928 -0.008704 0.016335 -0.000998 -0.004202 0.003952 -0.000368 0.003567 -0.005001 -0.001574 0.006575 1.763281 1.456437 0.156643 -0.327250 1.718825 -0.570966 2.114582 -0.000146 23 H 5.724636 -0.463664 10.562779 0.183400 0.954822 0.67964299E+01 0.62741568E+02 1.495753 1.439543 -0.865204 2.493702 0.999769 2.891942 7.336350 0.580272 1.143405 -0.744464 -0.007231 0.011400 0.010362 0.017018 -0.003589 0.000067 0.001607 -0.008081 0.010089 -0.007125 0.002078 0.005047 1.518568 1.482928 -0.090860 -0.219976 1.314362 0.228034 1.758413 0.000449 24 H 5.834595 -1.881532 9.864913 0.175726 0.931497 0.66559798E+01 0.60808776E+02 1.439732 1.399372 -0.733463 2.548539 0.999988 2.852928 7.078832 0.607668 1.103280 -0.755050 -0.005164 -0.011673 -0.001137 0.012815 0.003704 0.002783 0.001023 -0.006711 -0.001990 -0.005652 -0.000359 0.006011 1.449374 1.317334 0.181130 -0.050177 1.794957 -0.140116 1.235831 -0.000234 25 H 7.027650 -0.845703 9.746430 0.168675 1.075412 0.74001773E+01 0.70513672E+02 1.663141 1.528938 -1.215400 2.306013 0.998501 3.288692 8.768889 0.542633 1.184592 -0.730273 0.014575 0.007376 -0.000147 0.016335 -0.001713 0.004512 -0.003441 -0.000946 0.000603 -0.005004 -0.001573 0.006577 1.762740 2.607555 0.165586 -0.032695 1.293355 -0.029274 1.387310 -0.000146 26 H 0.547856 10.924337 1.285543 0.183445 0.954400 0.67922709E+01 0.62690168E+02 1.494914 1.438775 -0.865087 2.493767 0.999770 2.891402 7.332916 0.580657 1.142884 -0.744590 0.013455 -0.000990 -0.010354 0.017006 0.001360 -0.001386 -0.000808 0.010461 0.010068 -0.007120 0.002077 0.005044 1.517697 1.426572 -0.120436 -0.304558 1.369248 0.086497 1.757272 0.000449 27 H -0.754634 10.353414 1.983409 0.175723 0.932644 0.66672753E+01 0.60945501E+02 1.441882 1.401368 -0.733397 2.548573 0.999988 2.853839 7.085967 0.606632 1.104555 -0.754736 -0.007860 -0.010054 0.001138 0.012812 0.004833 0.000413 -0.002927 -0.002467 -0.001954 -0.005640 -0.000354 0.005994 1.451568 1.540828 0.299909 0.100276 1.576329 0.110582 1.237547 -0.000235 28 H 6.104975 -0.292465 2.101892 0.168682 1.075418 0.74001713E+01 0.70513984E+02 1.663200 1.528977 -1.215390 2.306032 0.998501 3.288657 8.768974 0.542602 1.184653 -0.730260 -0.000356 0.016331 0.000144 0.016336 -0.000558 0.005159 -0.002353 0.003376 0.000607 -0.005000 -0.001574 0.006574 1.762815 1.447341 -0.453943 0.010440 2.453775 0.042615 1.387328 -0.000146 29 C 4.002494 4.631377 2.631512 0.299281 31.563120 0.34841354E+03 0.77427722E+04 8.910532 6.372678 -0.048837 2.008720 0.999193 24.581328 68.492235 0.630557 0.437099 -1.052387 -0.024454 0.022607 0.033560 0.047280 0.016781 -0.017196 0.018894 0.006401 0.075357 -0.039695 0.004487 0.035208 11.115046 8.929213 -4.404854 -2.481848 10.702701 -1.561458 13.713224 0.003786 30 C 3.221223 4.904351 3.866107 -0.530998 28.838394 0.43451897E+03 0.10191540E+05 7.958905 6.750919 0.145296 2.004892 0.998617 32.006490 91.242291 0.663937 0.393322 -1.081888 0.038482 -0.004940 -0.040473 0.056066 0.006450 -0.026696 0.013201 0.007543 0.039025 -0.031160 -0.002899 0.034059 8.667415 7.381735 -1.549309 -1.667449 8.982384 0.047892 9.638125 0.001595 31 C -1.453737 -0.380800 9.216810 0.299280 31.562938 0.34840910E+03 0.77426090E+04 8.910316 6.372497 -0.048817 2.008731 0.999193 24.581078 68.490108 0.630590 0.437080 -1.052404 0.031471 -0.010902 -0.033554 0.047277 0.006685 -0.024736 0.006316 -0.031452 0.075324 -0.039683 0.004494 0.035188 11.114800 13.969103 -1.713165 0.208221 5.662437 2.925349 13.712859 0.003786 32 C -0.844916 -0.941369 7.982215 -0.531053 28.838137 0.43451284E+03 0.10191487E+05 7.958917 6.750844 0.145212 2.004852 0.998617 32.008434 91.251958 0.663936 0.393319 -1.081877 -0.022491 0.031580 0.040527 0.056086 0.000459 -0.024151 0.017491 -0.014866 0.038977 -0.031144 -0.002969 0.034113 8.667436 9.914436 -0.195973 -0.827853 6.450704 1.448913 9.637169 0.001595 33 C 4.098264 0.432016 6.975107 0.299264 31.562982 0.34841124E+03 0.77427003E+04 8.910502 6.372648 -0.048783 2.008742 0.999193 24.581187 68.491519 0.630561 0.437098 -1.052389 -0.025261 0.023134 -0.032600 0.047287 -0.014184 0.026512 -0.003354 -0.001456 -0.077500 -0.039689 0.004517 0.035173 11.115013 14.072692 -2.016092 -0.332030 5.988544 -3.131924 13.283803 0.003786 34 C 2.953209 0.923119 6.164682 -0.531054 28.837628 0.43449753E+03 0.10190989E+05 7.958719 6.750646 0.145167 2.004838 0.998616 32.007929 91.248449 0.663961 0.393310 -1.081888 0.042740 -0.007530 0.035527 0.056085 -0.005662 0.028780 -0.009782 0.011731 -0.030949 -0.031140 -0.002948 0.034089 8.667258 9.711186 -0.693083 0.509458 7.119149 -1.979493 9.171440 0.001595 35 C 8.612006 -2.274547 4.873215 0.299259 31.562526 0.34840528E+03 0.77424621E+04 8.910044 6.372319 -0.048824 2.008727 0.999193 24.580986 68.488398 0.630624 0.437061 -1.052421 0.032303 -0.011406 0.032607 0.047295 -0.007298 0.015470 -0.021763 0.024406 -0.077481 -0.039657 0.004469 0.035187 11.114449 9.457830 -4.480345 2.606118 10.602669 1.768301 13.282848 0.003786 36 C 3.076685 9.132972 5.683640 -0.531058 28.839266 0.43453482E+03 0.10192124E+05 7.959035 6.750909 0.145256 2.004869 0.998617 32.008536 91.252575 0.663949 0.393307 -1.081886 -0.026780 0.034153 -0.035527 0.056087 -0.008006 0.022249 -0.020662 0.002846 -0.030914 -0.031105 -0.002942 0.034047 8.667590 8.271111 -1.462957 1.985761 8.559990 0.483198 9.171670 0.001595 37 C -2.809281 0.432024 10.797376 0.299257 31.562686 0.34840721E+03 0.77425156E+04 8.910076 6.372338 -0.048828 2.008725 0.999193 24.581043 68.488602 0.630622 0.437061 -1.052421 -0.025279 0.023122 0.032606 0.047295 -0.014201 -0.026484 0.003394 -0.001443 -0.077483 -0.039657 0.004469 0.035188 11.114495 14.072147 -2.016176 0.332125 5.988456 3.131850 13.282881 0.003786 38 C -3.954335 0.923130 11.607801 -0.531059 28.839317 0.43453578E+03 0.10192154E+05 7.959048 6.750919 0.145251 2.004867 0.998617 32.008569 91.252734 0.663948 0.393307 -1.081886 0.042741 -0.007534 -0.035527 0.056087 -0.005635 -0.028707 0.009893 0.011724 -0.030914 -0.031106 -0.002941 0.034047 8.667608 9.711721 -0.693629 -0.509216 7.119429 1.979257 9.171673 0.001596 39 C 5.358038 3.818553 1.050946 0.299261 31.563134 0.34841308E+03 0.77427505E+04 8.910530 6.372665 -0.048782 2.008741 0.999193 24.581238 68.491684 0.630560 0.437098 -1.052389 0.032306 -0.011385 -0.032599 0.047287 -0.007284 -0.015448 0.021807 0.024386 -0.077501 -0.039690 0.004516 0.035174 11.115054 9.458047 -4.480564 -2.606255 10.603293 -1.768235 13.283823 0.003786 40 C 6.330642 3.039852 0.240521 -0.531054 28.837648 0.43449779E+03 0.10190998E+05 7.958725 6.750649 0.145165 2.004837 0.998616 32.007952 91.248562 0.663960 0.393310 -1.081888 -0.026775 0.034153 0.035527 0.056085 -0.008023 -0.022186 0.020778 0.002886 -0.030948 -0.031140 -0.002948 0.034088 8.667268 8.270356 -1.462554 -1.986093 8.560011 -0.483096 9.171437 0.001595 41 C 5.453812 -0.380802 8.555673 0.299278 31.563290 0.34841567E+03 0.77428299E+04 8.910561 6.372696 -0.048837 2.008718 0.999193 24.581388 68.492411 0.630557 0.437099 -1.052387 0.031460 -0.010921 0.033561 0.047280 0.006673 0.024767 -0.006269 -0.031450 0.075360 -0.039695 0.004486 0.035209 11.115086 13.969865 -1.712954 -0.208213 5.662081 -2.924809 13.713312 0.003786 42 C 6.062636 -0.941365 9.790268 -0.530999 28.838444 0.43451975E+03 0.10191562E+05 7.958914 6.750925 0.145295 2.004891 0.998617 32.006508 91.242345 0.663936 0.393322 -1.081888 -0.022486 0.031618 -0.040473 0.056065 0.000453 0.024221 -0.017330 -0.014916 0.039022 -0.031160 -0.002899 0.034059 8.667428 9.914773 -0.196577 0.827745 6.449369 -1.448288 9.638143 0.001595 43 C 7.256458 -1.461730 3.292649 0.299277 31.563126 0.34841135E+03 0.77426710E+04 8.910351 6.372518 -0.048820 2.008729 0.999193 24.581147 68.490340 0.630589 0.437080 -1.052404 -0.024441 0.022624 -0.033555 0.047277 0.016787 0.017224 -0.018844 0.006382 0.075327 -0.039683 0.004494 0.035189 11.114852 8.929556 -4.404526 2.482362 10.702066 1.561734 13.712935 0.003787 44 C -0.032743 10.997456 2.058054 -0.531053 28.838155 0.43451306E+03 0.10191495E+05 7.958924 6.750848 0.145208 2.004851 0.998617 32.008454 91.252060 0.663936 0.393319 -1.081876 0.038452 -0.004963 0.040527 0.056086 0.006433 0.026806 -0.013064 0.007505 0.038975 -0.031145 -0.002969 0.034114 8.667447 7.382218 -1.548297 1.668056 8.982956 -0.047705 9.637167 0.001595 45 C 4.999440 3.626014 2.422982 -0.309684 57.286264 0.52859744E+03 0.12913822E+05 12.551003 7.459347 0.206566 2.037134 0.999640 30.438240 86.204840 0.635139 0.394737 -1.089865 0.009199 -0.004617 0.010219 0.014504 -0.033114 -0.029634 0.005306 0.011004 0.063861 -0.048033 -0.001334 0.049367 19.262182 11.461626 -8.390935 3.401741 24.115542 -13.155773 22.209379 0.007059 46 C 5.433337 2.628574 3.308052 0.583813 29.502307 0.25881245E+03 0.53953984E+04 8.798363 5.660502 -0.023782 2.036162 0.999643 22.627160 63.172859 0.632866 0.464254 -1.025929 0.012792 -0.014106 0.018225 0.026358 0.043766 0.000651 0.040934 0.033572 -0.061355 -0.064722 0.000030 0.064692 12.619201 7.645378 -4.959290 1.694484 15.986431 -8.029479 14.225795 -0.003082 47 C -2.810197 0.025001 9.425340 -0.309685 57.297740 0.52870669E+03 0.12917027E+05 12.552281 7.459965 0.206543 2.037127 0.999640 30.438192 86.203652 0.635138 0.394721 -1.089888 -0.008401 0.005938 -0.010225 0.014505 -0.022980 -0.018583 0.023735 0.048947 0.063844 -0.048087 -0.001277 0.049364 19.264427 28.283900 0.591290 13.209031 7.297084 3.197232 22.212296 0.007060 48 C -3.894432 -0.062132 8.540270 0.583813 29.501911 0.25880949E+03 0.53952973E+04 8.797983 5.660280 -0.023826 2.036148 0.999643 22.627097 63.171540 0.632913 0.464223 -1.025950 -0.018460 0.004635 -0.018222 0.026349 0.010409 -0.035785 -0.019810 -0.091400 -0.061352 -0.064698 0.000035 0.064663 12.618579 18.255814 0.707620 7.880506 5.374675 2.287716 14.225249 -0.003081 49 C 4.097352 0.024999 8.347143 -0.309684 57.286201 0.52859703E+03 0.12913808E+05 12.550991 7.459342 0.206567 2.037135 0.999640 30.438223 86.204756 0.635139 0.394737 -1.089866 -0.008406 0.005940 0.010220 0.014505 -0.022990 0.018640 -0.023641 0.048920 0.063862 -0.048033 -0.001333 0.049367 19.262165 28.280812 0.591241 -13.207096 7.296269 -3.196693 22.209413 0.007059 50 C 3.013119 -0.062131 9.232213 0.583813 29.502296 0.25881226E+03 0.53953935E+04 8.798364 5.660501 -0.023781 2.036162 0.999643 22.627146 63.172820 0.632866 0.464255 -1.025929 -0.018469 0.004638 0.018225 0.026358 0.010392 0.035801 0.019857 -0.091417 -0.061356 -0.064722 0.000030 0.064692 12.619205 18.256948 0.707713 -7.880992 5.374864 -2.287780 14.225802 -0.003082 51 C 1.745478 9.719125 3.501179 -0.309685 57.297787 0.52870682E+03 0.12917033E+05 12.552292 7.459968 0.206543 2.037127 0.999640 30.438196 86.203694 0.635138 0.394721 -1.089887 0.009195 -0.004613 -0.010226 0.014505 -0.033119 0.029691 -0.005211 0.010973 0.063845 -0.048087 -0.001277 0.049364 19.264456 11.462881 -8.391812 -3.402169 24.118134 13.157769 22.212355 0.007060 52 C 2.179373 8.721681 2.616109 0.583813 29.501948 0.25880969E+03 0.53953044E+04 8.797999 5.660288 -0.023831 2.036147 0.999643 22.627123 63.171700 0.632911 0.464224 -1.025950 0.012785 -0.014100 -0.018222 0.026349 0.043770 -0.000617 -0.040898 0.033534 -0.061354 -0.064698 0.000035 0.064664 12.618610 7.645076 -4.958971 -1.694328 15.985485 8.029051 14.225270 -0.003082 53 N 3.847250 5.342441 1.514216 -0.260262 44.703912 0.53762047E+03 0.13101220E+05 10.474823 7.400875 0.082143 2.014595 0.999704 29.321107 81.127849 0.657883 0.382051 -1.106244 0.097277 -0.096125 -0.049291 0.145370 0.002283 -0.036222 0.046014 0.029057 0.152900 -0.064832 -0.016994 0.081827 13.909631 11.154149 -6.843723 -0.187635 15.561905 -3.814044 15.012839 0.057568 54 N -0.753379 -0.182772 10.334106 -0.260270 44.705991 0.53764883E+03 0.13102029E+05 10.474995 7.400976 0.082124 2.014592 0.999704 29.321230 81.127452 0.657894 0.382042 -1.106256 -0.130614 0.040506 0.049295 0.145364 -0.010786 -0.057609 0.010367 -0.019916 0.152880 -0.064770 -0.017043 0.081812 13.909912 20.271432 -1.974670 3.276169 6.444952 1.962626 15.013353 0.057568 55 N 5.329052 0.311981 6.476293 -0.260273 44.702377 0.53760826E+03 0.13100804E+05 10.474440 7.400695 0.082206 2.014618 0.999704 29.320854 81.125898 0.657906 0.382041 -1.106255 0.025598 -0.053164 0.132848 0.145363 -0.045598 0.054110 -0.016213 0.001575 -0.061853 -0.064828 -0.016956 0.081784 13.908982 16.223535 -1.348095 -4.201319 7.148051 -3.505867 18.355361 0.057568 56 N 7.926333 -1.245420 5.372029 -0.260256 44.706000 0.53764544E+03 0.13101936E+05 10.475054 7.400987 0.082125 2.014594 0.999704 29.321102 81.127291 0.657888 0.382045 -1.106252 -0.058936 -0.002474 -0.132858 0.145364 -0.026030 0.039814 -0.039996 0.074929 -0.061775 -0.064730 -0.017047 0.081777 13.910042 10.282967 -4.521024 1.113585 13.090085 5.358334 18.357075 0.057568 57 N -1.578492 0.311991 11.296190 -0.260229 44.704865 0.53763083E+03 0.13101477E+05 10.474834 7.400854 0.082165 2.014611 0.999704 29.320725 81.125649 0.657899 0.382042 -1.106256 0.025581 -0.053153 -0.132859 0.145366 -0.045613 -0.054035 0.016279 0.001594 -0.061774 -0.064728 -0.017049 0.081777 13.909712 16.224064 -1.348041 4.201821 7.148499 3.506353 18.356572 0.057568 58 N 4.672364 4.847678 0.552132 -0.260245 44.701031 0.53759105E+03 0.13100265E+05 10.474193 7.400547 0.082249 2.014637 0.999704 29.320392 81.123968 0.657917 0.382038 -1.106258 -0.058955 -0.002464 0.132849 0.145364 -0.026017 -0.039792 0.040092 0.074913 -0.061848 -0.064826 -0.016959 0.081784 13.908611 10.282120 -4.520834 -1.113346 13.088928 -5.357273 18.354785 0.057568 59 N 6.154168 -0.182778 7.438377 -0.260233 44.702378 0.53760092E+03 0.13100607E+05 10.474540 7.400706 0.082193 2.014618 0.999704 29.320584 81.125645 0.657896 0.382048 -1.106248 -0.130616 0.040526 -0.049292 0.145371 -0.010805 0.057651 -0.010277 -0.019951 0.152902 -0.064830 -0.016998 0.081827 13.909208 20.270612 -1.974710 -3.275828 6.444563 -1.962165 15.012450 0.057568 60 N 7.101217 -0.750662 4.409945 -0.260243 44.704690 0.53763226E+03 0.13101507E+05 10.474745 7.400825 0.082172 2.014613 0.999704 29.320791 81.125535 0.657906 0.382038 -1.106260 0.097260 -0.096133 0.049295 0.145366 0.002275 0.036283 -0.045931 0.029004 0.152884 -0.064768 -0.017045 0.081813 13.909546 11.153975 -6.843380 0.187910 15.561673 3.814320 15.012989 0.057568 61 O 4.984633 2.553022 4.504732 -0.498992 32.689608 0.45263629E+03 0.10419495E+05 8.163126 6.534475 0.336248 2.169308 0.997289 26.611028 68.374919 0.752152 0.353756 -1.143569 -0.001090 0.010618 -0.023523 0.025832 -0.006984 -0.028007 -0.035982 -0.028285 0.106169 -0.051384 -0.010181 0.061565 10.101045 6.287242 -1.174444 -1.179709 10.186021 -4.984554 13.829872 0.083967 62 O -3.749707 -0.493527 7.343590 -0.498999 32.699882 0.45279383E+03 0.10424051E+05 8.165080 6.535844 0.336118 2.169263 0.997287 26.612058 68.381101 0.752031 0.353781 -1.143547 0.009882 0.004031 0.023530 0.025837 0.007877 0.018569 0.041729 0.027385 0.106161 -0.051461 -0.010167 0.061628 10.103803 10.299915 0.967185 3.842697 6.177722 3.389685 13.833773 0.083966 63 O 1.834816 0.299799 8.886242 -0.498993 32.696765 0.45274971E+03 0.10422641E+05 8.164124 6.535188 0.336188 2.169289 0.997288 26.611034 68.374181 0.752137 0.353744 -1.143591 0.024570 -0.004768 -0.006399 0.025833 -0.001837 -0.003361 -0.016340 0.104632 -0.054497 -0.051381 -0.010173 0.061554 10.102449 16.628047 -0.219161 -2.500220 5.323824 -1.151456 8.355477 0.083968 64 O 3.053697 7.852804 2.962080 -0.498996 32.695344 0.45272309E+03 0.10422159E+05 8.164638 6.535551 0.336113 2.169261 0.997287 26.612340 68.384040 0.752000 0.353804 -1.143512 -0.015788 0.019425 0.006398 0.025836 -0.044522 0.012873 0.010718 -0.055201 -0.054442 -0.051463 -0.010119 0.061582 10.103150 8.015025 -4.819504 -0.162042 13.938195 2.748167 8.356229 0.083966 65 O -5.072734 0.299799 8.886242 -0.498997 32.695165 0.45272042E+03 0.10422080E+05 8.164603 6.535528 0.336120 2.169263 0.997287 26.612295 68.383831 0.752002 0.353804 -1.143512 0.024573 -0.004776 0.006399 0.025837 -0.001824 0.003390 0.016405 0.104702 -0.054435 -0.051464 -0.010116 0.061580 10.103100 16.628993 -0.219249 2.500450 5.324111 1.151649 8.356195 0.083966 66 O 6.307660 1.759696 2.962080 -0.498994 32.696867 0.45275121E+03 0.10422685E+05 8.164141 6.535199 0.336184 2.169286 0.997288 26.611081 68.374340 0.752137 0.353744 -1.143591 -0.015780 0.019427 -0.006399 0.025833 -0.044499 -0.012831 -0.010661 -0.055140 -0.054497 -0.051380 -0.010173 0.061553 10.102475 8.014502 -4.819162 0.162091 13.937422 -2.747855 8.355501 0.083968 67 O 3.157847 -0.493520 10.428893 -0.498993 32.689608 0.45263618E+03 0.10419492E+05 8.163129 6.534477 0.336247 2.169308 0.997289 26.611019 68.374912 0.752151 0.353756 -1.143569 0.009881 0.004040 -0.023524 0.025833 0.007869 -0.018545 -0.041655 0.027340 0.106166 -0.051385 -0.010179 0.061564 10.101051 10.296893 0.966860 -3.841116 6.176386 -3.388704 13.829874 0.083968 68 O 1.730666 8.646124 1.419429 -0.498999 32.700135 0.45279793E+03 0.10424171E+05 8.165128 6.535879 0.336106 2.169257 0.997287 26.612139 68.381445 0.752028 0.353781 -1.143546 -0.001099 0.010615 0.023529 0.025836 -0.006997 0.028062 0.036037 -0.028322 0.106164 -0.051460 -0.010169 0.061629 10.103871 6.288729 -1.174990 1.179833 10.189028 4.986445 13.833855 0.083966 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 3.973261 The total net atomic charge of the unit cell is -0.000003 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 310764 The rms potential error without charges in kcal/mol is= 2.18465 The rms potential error with partial charges in kcal/mol is= 0.55755 The RRMSE value at monopole order= 0.25521 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.55044 The RRMSE value at monopole order with cloud penetration is= 0.25196 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.26392 The RRMSE value at dipole order= 0.12080 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.26364 The RRMSE value at dipole order with cloud penetration= 0.12068 ****************************************************** The electron densities and ab initio electrostatic potential were computed in VASP using the PBE functional and projector augmented wave method. See the main text of the journal article for a description of computational details. The atomic charges, dipoles, and quadrupoles were computed with the DDEC6 method as described in (a) T. A. Manz and N. Gabaldon Limas, RSC Adv. 6 (2016) 47771-47801 DOI: 10.1039/c6ra04656h (b) N. Gabaldon Limas and T. A. Manz, RSC Adv. 8 (2018) 2678-2707 DOI: 10.1039/c7ra11829e. For each atom in the material, the electron cloud parameters were fit to the spherically averaged atom-in-material electron density using radial positions for which this density was between 10^-4 and 10^-2 electrons per cubic bohr. The polarizabilities, dispersion coefficients, and quantum Drude oscillator (QDO) parameters were fit using the MCLF method. The magnetic structure of the system was optimized in VASP from the default ferromagnetic initial guess using spin polarization. The atomic spin moments (ASMs) were computed on this optimized magnetic structure using the DDEC6 partition as inputs to the method of T. A. Manz and D. S. Sholl, J. Chem. Theory Comput. 7 (2011) 4146-4164 DOI: 10.1021/ct200539n. The RMSE and RRMSE were computed using a uniform grid with Ewald summation.